D6: I use the runpwscf script included with CASINO to run the PWSCF code, and I get no output. Why?

Like runqmc, the runpwscf script uses the CASINO architecture scheme in order to know how to run calculations on any given machine. The data files containing the machine definition is in CASINO/arch/data/xx.arch (the ‘arch file’).

If your CASINO arch file defines a command for running CASINO and PWSCF (such as SCRIPT_RUN: mpirun -np &NPROC& &BINARY&), then it must include a tag &BINARY_ARGS& following the &BINARY& tag. This is because the PWSCF executable takes command line arguments such as ‘-pw2casino‘, ‘-npool‘ and ‘< in.pwscf >> out.pwscf‘ etc. which are not required by CASINO. For this reason an arch file which works for CASINO may not necessarily work for PWSCF without this modification. To check this on a batch machine, type ‘runpwscf --qmc --check-only‘ and examine the resulting ‘pw.x‘ batch file. If the line containing e.g. the mpirun command above does not have ‘-pw2casino‘ following ‘pw.x‘, then you will need to add &BINARY_ARGS& to your arch file.

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Category: D: Using CASINO with external programs

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